Back to Search
Molecule
Nimesulide
CAS: 51803-78-2 · C13H12N2O5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 51803-78-2
- Molecular Formula
- C13H12N2O5S
- Molecular Mass
- 308.32 g/mol
Identifiers
CAS Registry Number
51803-78-2
SMILES
CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1Oc1ccccc1
InChI Key
HYWYRSMBCFDLJT-UHFFFAOYSA-N
InChI
InChI=1S/C13H12N2O5S/c1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11/h2-9,14H,1H3
Names and Synonyms
- Nimesulide Common Name
- Orthobid Synonym
- Methanesulfonamide, N-(4-nitro-2-phenoxyphenyl)- Synonym
- N-(4-Nitro-2-phenoxyphenyl)methanesulfonamide Synonym
- 4′-Nitro-2′-phenoxymethanesulfonanilide Synonym
- R 805 Synonym
- 2-Phenoxy-4-nitromethanesulfonanilide Synonym
- 4-Nitro-2-phenoxymethanesulfonanilide Synonym
- Nimesulide Synonym
- Nisulid Synonym
- Nimepast Synonym
- R 805 (pharmaceutical) Synonym
- Mesulid Synonym
- Aulin Synonym
- Nimulid Synonym
- Nise*Gel Synonym
- Flogovital Synonym
- Nimed Synonym
- Sulidene Synonym
- Nizer Synonym
- Lizepat Synonym
- Nimsulid Synonym
- Sulide Synonym
- Mesulide Synonym
- Nimalox Synonym
- Sulidan Synonym
- Nise Synonym
- Nicip Synonym
- Methosulide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 308.32 g/mol | CAS Common Chemistry |
| 308.315 g/mol | RDKit | |
| 308.308 g/mol | chempirical lib | |
| Canonical SMILES | O=N(=O)C1=CC=C(NS(=O)(=O)C)C(OC=2C=CC=CC2)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C13H12N2O5S/c1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11/h2-9,14H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HYWYRSMBCFDLJT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 143-144.5 °C | CAS Common Chemistry |
| Name | Nimesulide | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 98.54 Ų | RDKit |
| LogP | 2.7586000000000013 | RDKit |
| 2.7586 | RDKit | |
| Molar Refractivity | 78.07890000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0769 | RDKit |
| 0.08 | chempirical lib | |
| Exact Mass | 308.046692484 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
Convert
Quick conversion
MW = 308.32 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H12N2O5S.
